3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine

C21H24F2N2O3S — CID 123640366

IUPAC3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)COC2)cc1F
InChIInChI=1S/C21H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)29(26,27)25(14)11-16-9-19(23)17(10-18(16)22)21(24)12-28-13-21/h2-6,9-10,14,20H,7-8,11-13,24H2,1H3
InChIKeyQJMNVKUOQVZYDV-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.20
Rot. Bonds4

About 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine

3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine (PubChem CID 123640366) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine
PubChem CID123640366
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)COC2)cc1F
InChIInChI=1S/C21H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)29(26,27)25(14)11-16-9-19(23)17(10-18(16)22)21(24)12-28-13-21/h2-6,9-10,14,20H,7-8,11-13,24H2,1H3
InChIKeyQJMNVKUOQVZYDV-UHFFFAOYSA-N
XLogP3.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine?
The IUPAC name of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine (CID 123640366) is 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine.
What is the SMILES notation for 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine?
The canonical SMILES for 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)COC2)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine?
The InChIKey is QJMNVKUOQVZYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)29(26,27)25(14)11-16-9-19(23)17(10-18(16)22)21(24)12-28-13-21/h2-6,9-10,14,20H,7-8,11-13,24H2,1H3.
What are the key properties of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine?
3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine has a molecular weight of 422.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-amine is sourced from PubChem (CID 123640366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).